Bambuterol hydrochloride
Basic information
- CAS
81732-46-9- Standard SMILES
CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1.Cl- InChIKey
LBARATORRVNNQM-UHFFFAOYSA-N- Molecular formula
- C18H30ClN3O5
- Average molar mass
- 403.9 g/mol
- Monoisotopic mass
- 403.1873988
Overview
Bambuterol hydrochloride is the hydrochloride salt of bambuterol. A long acting beta-adrenoceptor agonist used in the treatment of asthma, it is a prodrug for terbutaline. It has a role as a beta-adrenergic agonist, a bronchodilator agent, a sympathomimetic agent, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an anti-asthmatic drug and a prodrug. It is a carbamate ester, a member of phenylethanolamines and a hydrochloride. It contains a bambuterol.
Names & identifiers
- Preferred name
- Bambuterol hydrochloride
- IUPAC
- [3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(dimethylcarbamoyloxy)phenyl] N,N-dimethylcarbamate;hydrochloride
- English name
- Bambuterol hydrochloride
- Molecular formula
- C18H30ClN3O5
- Molecular weight
- 403.9
Names & synonyms
BAMBUTEROL HYDROCHLORIDE81732-46-9Bambuterol HClBambecDTXSID8045515786Q84QZ3FNSC-758916DTXCID6025515CHEBI:59167KWD-2183RefChem:1164125-(2-(tert-butylamino)-1-hydroxyethyl)-1,3-phenylene bis(dimethylcarbamate) hydrochloride
Show more names
KWD-2183 hydrochlorideBambuterol HCl - Bio-X ?Bambuterol monohydrochlorideBambuterol Hydrochloride >Bambuterol hydrochloride CRSBambuterol HCl (KWD-2183 HCl)
MFCD03427293[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(dimethylcarbamoyloxy)phenyl] N,N-dimethylcarbamate;hydrochlorideCarbamic acid, N,N-dimethyl-, 3-[[(dimethylamino)carbonyl]oxy]-5-[2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl]phenyl ester, hydrochloride (1:1)C18H30ClN3O5Prestwick_777SR-05000001470(+/-)-Bambuterol hydrochloride;KWD-2183 hydrochlorideUNII-786Q84QZ3F
Database identifiers
- CAS
81732-46-9- PubChem CID
- 54765
- DTXSID
Properties
Computed structural properties
- Topological polar surface area
- 91.3 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 446
Experimental & physicochemical properties
Collision Cross Section189.2 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 222 · 222-224°C
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- 2 O: · H2O: ~33 mg/mL, soluble
- form
- powder
- color
- off-white
- Merck
- 14 · 14,953
- Major Application
- pharmaceutical (small molecule)
- InChI
- 1S/C18H29N3O5.ClH/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7;/h8-10,15,19,22H,11H2,1-7H3;1H
- InChIKey
- LBARATORRVNNQM-UHFFFAOYSA-N
- SMILES
- Cl.CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CNC(C)(C)C
- CAS DataBase Reference
- 81732 · 81732-46-9(CAS DataBase Reference)
- FDA UNII
- 786 Q84QZ3F · 786Q84QZ3F
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P264, P270, P273, P301+P317, P319, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- hs_code
- 29242990
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H301
- Precautionary statements
- P301+P310
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationAgents that cause an increase in the expansion of a bronchus or bronchial tubes.
Applications
DescriptionBambuterol is an inactive prodrug of terbutaline. It has a prolonged duration of action when administered orally.
Usesbeta adrenergic agonist, bronchodilator, cholinesterase inhibitor
UsesEster prodrug of the 2-adrenergic agonist terbutaline.
UsesEster prodrug of the -adrenergic agonist terbutaline
Additional notes
DefinitionChEBI: The hydrochloride salt of bambuterol. A long acting beta-adrenoceptor agonist used in the treatment of asthma, it is a prodrug for terbutaline.
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